data_global
_amcsd_formula_title 'Ba Ca4 Cu2 N4'
loop_
_publ_author_name
'Niewa R'
'DiSalvo F'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 279 
_journal_year 1998
_journal_page_first 153
_journal_page_last 160
_publ_section_title
;
 Breaking up chains: the nitridocuprates(I) Ba(CuN), Ba16((CuN)8)(Cu2N3)(Cu3N4)
 and Ca4Ba(CuN2)2
 _cod_database_code 1005052
;
_database_code_amcsd 0012820
_chemical_formula_sum 'Ba Ca4 Cu2 N4'
_cell_length_a 8.2366
_cell_length_b 8.2366
_cell_length_c 12.5731
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 852.979
_exptl_crystal_density_diffrn      3.744
_symmetry_space_group_name_H-M 'P 4/n c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.25000   0.25000   0.15455
Ca1   0.08290   0.63100   0.08758
Cu1   0.40360   0.59640   0.25000
N1   0.56950   0.12420   0.10390
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.00750 0.00750 0.01830 0.00000 0.00000 0.00000
Ca1 0.00600 0.00520 0.00620 -0.00110 -0.00020 0.00010
Cu1 0.00760 0.00760 0.00400 -0.00040 -0.00010 -0.00010
N1 0.00400 0.00900 0.00600 -0.00100 -0.00200 -0.00100